5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one

C15H11BrN6O3 — CID 1180572

IUPAC5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H11BrN6O3/c16-11-7-6-10(22(24)25)8-12(11)18-19-13-14(17)20-21(15(13)23)9-4-2-1-3-5-9/h1-8,20H,17H2/b19-18+
InChIKeyNXBUXJUPSTWHFY-VHEBQXMUSA-N
MW403.20 g/mol
LogP3.83
Rot. Bonds4

About 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one

5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 1180572) has the molecular formula C15H11BrN6O3 and a molecular weight of 403.20 g/mol. Its IUPAC name is 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID1180572
Molecular FormulaC15H11BrN6O3
Molecular Weight403.20 g/mol
Exact Mass402.01
IUPAC Name5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H11BrN6O3/c16-11-7-6-10(22(24)25)8-12(11)18-19-13-14(17)20-21(15(13)23)9-4-2-1-3-5-9/h1-8,20H,17H2/b19-18+
InChIKeyNXBUXJUPSTWHFY-VHEBQXMUSA-N
XLogP3.83
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (CID 1180572) is 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one is Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is NXBUXJUPSTWHFY-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H11BrN6O3/c16-11-7-6-10(22(24)25)8-12(11)18-19-13-14(17)20-21(15(13)23)9-4-2-1-3-5-9/h1-8,20H,17H2/b19-18+.
What are the key properties of 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 403.20 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 1180572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).